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PUBCHEM-ZINC06202669

 MMsINC code: MMs03610261
Type: Neutral
Formula: C21H32O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C=C(C)C(=O)CC1CC3)C)C
InChI:   InChI=1/C21H32O2/c1-13-12-19(2)14(11-18(13)22)5-6-15-16(19)7-9-20(3)17(15)8-10-21(20,4)23/h12,14-17,23H,5-11H2,1-4H3/t14-,15+,16-,17+,19+,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.485 g/mol  logS: -4.99305  SlogP: 4.5153  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.222951  Sterimol/B1: 2.16345  Sterimol/B2: 2.31924  Sterimol/B3: 6.08871
  Sterimol/B4: 6.55106  Sterimol/L: 14.0958 
 
 Surface and Volume Properties
  Accessible surface: 520.232  Positive charged surface: 370.954  Negative charged surface: 149.277  Volume: 330.75
  Hydrophobic surface: 401.487  Hydrophilic surface: 118.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.